| 162336-68-7

• 分子结构分类: 有机化合物
• CAS: 162336-68-7
• 化学式: Ar₂*FH
• 分子量: 100.894
• InChiKey: VVMJBSKBZJUNPE-DYCDLGHISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.15
• 重原子数：
  3.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  氩 、 氟化氘 以 gaseous matrix 为溶剂， 生成
  参考文献：
  名称：

  Probing three‐body intermolecular forces: Near‐infrared spectroscopy of Ar₂HF and Ar₂DF van der Waals modes

  摘要：

  Four intermolecular vibrational states of the weakly bound complexes Ar2HF and Ar2DF have been studied via high-resolution infrared spectroscopy. The vibrations are accessed as combination bands built on the v=1 HF or DF intramolecular stretch. These van der Waals vibrational states correlate adiabatically with j=1 motion of a hindered HF/DF rotor, corresponding to librational motion either in, or out of, the molecular plane. The vibrational origins of the Ar2HF in-plane and out-of-plane bends are 4008.9665(24) and 4035.174 41(86) cm−1, respectively, which are 62.374 and 88.582 cm−1 above the origin of the intermolecular ground state in the vHF=1 manifold. For Ar2DF, the in-plane and out-of-plane origins are 2939.836 63(4) and 2967.101 29(5) cm−1, respectively, which correspond to intermolecular bending frequencies in the vDF=1 manifold of 44.852 and 72.117 cm−1. Two-dimensional angular calculations are presented which solve for the hindered rotor HF/DF eigenfunctions and eigenvalues on a pairwise additive potential constructed using a rigid Ar2 framework; the predicted bending frequencies reproduce the correct energy ordering of the vibrational levels, but are systematically greater than experimentally observed. Rigorous full five-dimensional theoretical calculations of the intermolecular vibrational frequencies by Ernesti and Hutson [Phys. Rev. A 51 239 (1995)] on the full pairwise additive surface are found to be as much as 11% higher than the experimental values, indicating the presence of three-body repulsive contributions to the true angular potential. Inclusion of conventional three-body dispersion and induction terms can only account for a minority (≊1/3) of the observed discrepancies. The majority (≊2/3) of the vibrational shifts can be attributed to three-body ‘‘exchange’’ effects, i.e., the strongly anisotropic interaction of the HF/DF dipole with an exchange quadrupole formed by Ar–Ar. Inclusion of all three nonadditive terms (dispersion, induction, and exchange) improves the agreement with experiment by up to an order of magnitude.

  DOI：

  10.1063/1.472777